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6-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-2,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
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ChemBase ID:
370752
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Molecular Formular:
C18H19N5O3S
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Molecular Mass:
385.44016
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Monoisotopic Mass:
385.12086049
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SMILES and InChIs
SMILES:
c12c(sc(c1C)C(=O)N1CCC(c3cc(ncn3)O)CC1)nc([nH]c2=O)C
Canonical SMILES:
Oc1ncnc(c1)C1CCN(CC1)C(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C
InChI:
InChI=1S/C18H19N5O3S/c1-9-14-16(25)21-10(2)22-17(14)27-15(9)18(26)23-5-3-11(4-6-23)12-7-13(24)20-8-19-12/h7-8,11H,3-6H2,1-2H3,(H,19,20,24)(H,21,22,25)
InChIKey:
OISXPDZPWQJDQT-UHFFFAOYSA-N
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Cite this record
CBID:370752 http://www.chembase.cn/molecule-370752.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-2,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
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IUPAC Traditional name
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6-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
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Synonyms
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6-{[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}-2,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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9.541722
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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1.4320947
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LogD (pH = 7.4)
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1.4294294
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Log P
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1.4321859
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Molar Refractivity
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102.6991 cm3
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Polarizability
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37.12892 Å3
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Polar Surface Area
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107.78 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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2
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Log P
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-0.82
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LOG S
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-2.62
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Polar Surface Area
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112.07 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent